Centre for Genomic Regulation (CRG) Featured PhD Programmes
University of Oxford Featured PhD Programmes
University of Hull Featured PhD Programmes

Computational Chemistry PhD Research Projects

We have 119 Computational Chemistry PhD Research Projects

Discipline

Discipline

Maths & Computing

Location

Location

All locations

Institution

Institution

All Institutions

PhD Type

PhD Type

PhD Research Projects

Funding

Funding

All Funding


We have 119 Computational Chemistry PhD Research Projects

PhD saved successfully

Predicting drug solubility in different solvents using molecular simulation and machine learning

Predicting the solubility of complex drug-like molecules is crucial at several stages of the drug discovery and manufacture. In particular, solvent selection has been highlighted as a crucial step in process design and optimisation [1]. Read more

Sustainable CO2 storage: Assessing permeability and stability dynamics through experiments and simulations

Sustainable CO2 storage. Assessing permeability and stability dynamics through experiments and simulations. Summary. This project aims to shed light on how the permeability and stability of heterogeneous sandstonechanges through time if used for CO. Read more

NERC GW4+: Atmospheric data and machine learning for national emissions evaluation

Project Background. How do we know a country’s greenhouse gas (GHG) emissions? According to international treaties such as the United Nations Framework Convention on Climate Change (UNFCCC), the requirement is only that nations estimate and report their own emissions based on economic activity data. Read more

NERC GW4+: Design, preparation and implementation of sustainable materials for heavy metal remediation in rivers

A PhD studentship through the NERC GW4+ doctoral training partnership (. https://www.nercgw4plus.ac.uk/. ) on the design, preparation and implementation of sustainable materials for heavy metal remediation in rivers is available in the School of Chemistry at the University of Bristol. Read more

Simulation-led investigation and engineering of enzymes involved in abyssomicin antibiotic biosynthesis

Enzymes are remarkable biocatalysts that allow rapid, selective and efficient catalysis under mild conditions. Biotechnology exploits the outstanding rate-enhancing properties of these natural biocatalysts to manufacture high added-value products. Read more

RNA therapeutics by design – optimising mRNA structures by advanced computation to improve therapeutics and vaccine formulations

Background. Messenger RNAs (mRNAs) are long single-stranded RNAs that can span up to thousands of nucleotides. Recently, cryo-electron microscopy and chemical probing experiments have shown that mRNAs may adopt various structures in vitro and in vivo. Read more

Vibrational and THz spectroscopy for optimising organic co-crystal semiconductors

  Research Group: School of Chemical and Process Engineering
Organic molecular crystals are used in semiconductor applications from electronics to light emitting diodes and solar cells and continue to inspire discoveries of new chemistry and physics. Read more

Filtering Results